Information card for entry 7036047

Structure parameters

• Formula: C33 H39 Cl5 Hg N3
• Calculated formula: C33 H39 Cl5 Hg N3
• SMILES: Cc1c(C[NH2+]c2ccc(cc2)C)c(C)c(C[NH2+]c2ccc(cc2)C)c(C)c1C[NH2+]c1ccc(cc1)C.Cl[Hg](Cl)([Cl-])[Cl-].[Cl-]
• Title of publication: Insights into the formation of chiral second sphere coordination complexes with aromatic tris amines: combined single crystal X-ray crystallography and molecular modeling analyses.
• Authors of publication: Yu, Hong-Cui; Li, Lei; Gao, Ji; Tong, Jian; Zheng, Wenxu; Cametti, Massimo; Famulari, Antonino; Meille, Stefano Valdo; Guo, Fang; Martí-Rujas, Javier
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 36
• Pages of publication: 15960 - 15965
• a: 15.208 ± 0.003 Å
• b: 15.208 ± 0.003 Å
• c: 15.208 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3517.4 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 198
• Hermann-Mauguin space group symbol: P 21 3
• Hall space group symbol: P 2ac 2ab 3
• Residual factor for all reflections: 0.0364
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0759
• Weighted residual factors for all reflections included in the refinement: 0.0773
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No